Crystallography Open Database

Information card for entry 8106599

Preview

Coordinates	8106599.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H14 Cl2 F N O3
Calculated formula	C15 H14 Cl2 F N O3
SMILES	c1(cc(c(cc1C(=O)/C(C(=O)OCC)=C\NC1CC1)F)Cl)Cl
Title of publication	Crystal structure of ethyl (E)-3-(cyclopropylamino)-2-(2,4-dichloro-5-fluorobenzoyl) acrylate, C15H14Cl2FNO3
Authors of publication	Liao, Han-Xiao; Ying, Bei-Bei; Shen, Chao; Zhang, Peng-Fei
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2017
Journal volume	232
Journal issue	4
Pages of publication	549 - 551
a	8.5995 ± 0.0008 Å
b	9.9579 ± 0.0009 Å
c	10.1418 ± 0.001 Å
α	113.49 ± 0.001°
β	95.873 ± 0.001°
γ	96.161 ± 0.001°
Cell volume	781.81 ± 0.13 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100.15 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0344
Residual factor for significantly intense reflections	0.0282
Weighted residual factors for significantly intense reflections	0.0753
Weighted residual factors for all reflections included in the refinement	0.0788
Goodness-of-fit parameter for all reflections included in the refinement	1.06
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
280632 (current)	2023-01-27	cif/ Adding structures of 8106599 via cif-deposit CGI script.	8106599.cif